Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28580
- Core Entity Id
- 34952
- Source Entity Count
- 1
- Preferred Name
- Ophiocarpinen-oxide
- Name En
- Pubchem Id
- 15070252
- Smiles Canonical
- COC1=C(C2=C(C=C1)C(C3C4=CC5=C(C=C4CC[N+]3(C2)[O-])OCO5)O)OC
- Molecular Formula
- C20H21NO6
- Molecular Weight
- 371.3890
- Inchikey
- OAZLDYLMBSFNAY-AQFHOAJTSA-N
- Inchi
- InChI=1S/C20H21NO6/c1-24-15-4-3-12-14(20(15)25-2)9-21(23)6-5-11-7-16-17(27-10-26-16)8-13(11)18(21)19(12)22/h3-4,7-8,18-19,22H,5-6,9-10H2,1-2H3/t18-,19-,21?/m1/s1
- Isomeric Smiles
- COC1=C(C2=C(C=C1)[C@H]([C@H]3C4=CC5=C(C=C4CC[N+]3(C2)[O-])OCO5)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.5915
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ophiocarpinen-oxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ophiocarpinen-oxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ophiocarpinen-oxide
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038186
Tcmid
16119
Pub Chem
15070252
Tcmbank
TCMBANKIN021650
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H21NO6/c1-24-15-4-3-12-14(20(15)25-2)9-21(23)6-5-11-7-16-17(27-10-26-16)8-13(11)18(21)19(12)22/h3-4,7-8,18-19,22H,5-6,9-10H2,1-2H3/t18-,19-,21?/m1/s1
Mol Wt
371.3890000000001
Smiles
COC1=C(C2=C(C=C1)C(C3C4=CC5=C(C=C4CC[N+]3(C2)[O-])OCO5)O)OC
Mol Log P
2.591500000000001
In Ch Ikey
OAZLDYLMBSFNAY-AQFHOAJTSA-N
Num Hdonors
1
Drug Likeness
0.646
Num Hacceptors
6
Isomeric Smiles
COC1=C(C2=C(C=C1)[C@H]([C@H]3C4=CC5=C(C=C4CC[N+]3(C2)[O-])OCO5)O)OC
Canonical Smiles
COC1=C(C2=C(C=C1)C(C3C4=CC5=C(C=C4CC[N+]3(C2)[O-])OCO5)O)OC
Molecular Weight
371.4 g/mol
Molecular Formula
C20H21NO6
Molecular Formula
C20H21NO6
Num Rotatable Bonds
2